atom-based entity fail to update through library interface

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1

Dear friends,

I am trying to use library interface to update atom-based entities like coordinate and types. However, I am unable to do so. I am using 16Feb16 version.

Based on the COUPLE example in the lammps package, first I assign values to an array named xarray of length natoms, then

lammps_scatter_atoms(lmp, “x”, 1, 3, xarray)

then I immediately call

lammps_gather_atoms(lmp, “x”, 1, 3, xarray)

and check the values of xarray. The xarray values are not the values I initially assigned.

Can anyone help me with this? Thanks,

2

Too little info. Why don’t you debug by having LAMMPS

dump the atom coords after you scatter.

You can also find example Python scripts in python/examples

that use the scatter lib function.

Steve